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Summary Geometry Related PDB entries

L9U

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	C6	sing	1.38Å	1.43Å	Aromatic
C5	C4	doub	1.33Å	1.41Å	Aromatic
C6	C7	doub	1.33Å	1.41Å	Aromatic
C4	C3	sing	1.51Å	1.53Å
C4	S1	sing	1.76Å	1.69Å	Aromatic
N1	C3	sing	1.46Å	1.45Å
N1	C2	sing	1.35Å	1.45Å
C7	S1	sing	1.76Å	1.69Å	Aromatic
C1	C2	sing	1.51Å	1.54Å
C2	O1	doub	1.21Å	1.19Å
C7	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C1	H5	sing	1.09Å	1.10Å
C1	H6	sing	1.09Å	1.10Å
C5	H8	sing	1.08Å	1.08Å
N1	H9	sing	0.97Å	1.00Å
C1	BR1	sing	1.97Å	1.83Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C5	C4	113.7°	114.9°
C5	C6	C7	113.8°	114.9°
C5	C6	H2	123.1°	122.5°
C6	C5	H8	123.1°	122.5°
C5	C4	C3	126.2°	125.2°
C5	C4	S1	107.0°	109.6°
C4	C5	H8	123.1°	122.5°
C6	C7	S1	107.0°	109.6°
C6	C7	H1	126.5°	125.2°
C7	C6	H2	123.1°	122.5°
C3	C4	S1	126.8°	125.2°
C4	C3	N1	114.3°	109.5°
C4	C3	H3	108.3°	109.4°
C4	C3	H4	108.3°	109.5°
C4	S1	C7	98.5°	91.0°
C3	N1	C2	120.8°	120.0°
N1	C3	H3	108.3°	109.4°
N1	C3	H4	108.2°	109.5°
C3	N1	H9	119.6°	120.0°
N1	C2	C1	120.4°	120.0°
N1	C2	O1	119.1°	120.0°
C2	N1	H9	119.6°	119.9°
S1	C7	H1	126.5°	125.2°
C1	C2	O1	120.5°	120.0°
C2	C1	H5	108.1°	109.4°
C2	C1	H6	108.1°	109.5°
C2	C1	BR1	115.0°	109.5°
H3	C3	H4	109.5°	109.5°
H5	C1	H6	109.5°	109.5°
H5	C1	BR1	108.1°	109.4°
H6	C1	BR1	108.1°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C5	C4	H8	180.0°	179.6°
C5	C6	C7	H2	180.0°	179.9°
C6	C5	C4	C3	179.5°	179.9°
C6	C5	C4	S1	0.6°	0.6°
C5	C6	C7	S1	0.1°	0.0°
C5	C6	C7	H1	179.9°	179.7°
C4	C5	C6	C7	0.5°	0.4°
C5	C4	C3	S1	178.7°	179.5°
C5	C4	C3	N1	104.2°	89.5°
C5	C4	S1	C7	0.5°	0.5°
C4	C5	C6	H2	179.5°	179.5°
C5	C4	C3	H3	16.5°	150.6°
C5	C4	C3	H4	135.1°	30.6°
C6	C7	S1	C4	0.3°	0.3°
C6	C7	S1	H1	180.0°	179.6°
C7	C6	C5	H8	179.5°	179.9°
C4	C3	N1	H3	120.7°	119.9°
C4	C3	N1	H4	120.7°	120.1°
C4	C3	N1	C2	80.3°	180.0°
C3	C4	S1	C7	179.4°	180.0°
C4	C3	H3	H4	117.8°	120.0°
C3	C4	C5	H8	0.5°	0.3°
C4	C3	N1	H9	99.7°	0.1°
S1	C4	C3	N1	77.1°	90.0°
C4	S1	C7	H1	179.8°	179.9°
S1	C4	C3	H3	162.2°	29.9°
S1	C4	C3	H4	43.5°	149.9°
S1	C4	C5	H8	179.4°	179.8°
C3	N1	C2	H9	180.0°	179.9°
C3	N1	C2	C1	178.0°	180.0°
C3	N1	C2	O1	1.2°	0.1°
N1	C3	H3	H4	117.8°	120.0°
N1	C2	C1	O1	179.2°	179.9°
C2	N1	C3	H3	159.0°	60.1°
C2	N1	C3	H4	40.4°	59.9°
N1	C2	C1	H5	31.2°	60.1°
N1	C2	C1	H6	149.6°	60.0°
N1	C2	C1	BR1	89.6°	180.0°
S1	C7	C6	H2	179.9°	180.0°
C2	C1	H5	H6	117.5°	120.0°
C2	C1	H5	BR1	125.0°	120.0°
C2	C1	H6	BR1	125.0°	120.0°
C1	C2	N1	H9	2.0°	0.1°
O1	C2	C1	H5	148.0°	120.0°
O1	C2	C1	H6	29.6°	119.9°
O1	C2	N1	H9	178.8°	180.0°
O1	C2	C1	BR1	91.2°	0.1°
H1	C7	C6	H2	0.1°	0.4°
H2	C6	C5	H8	0.5°	0.0°
H3	C3	N1	H9	21.0°	120.0°
H4	C3	N1	H9	139.6°	120.0°
H5	C1	H6	BR1	117.5°	120.0°

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